%0 Journal Article
%T Local Bonding Influence on the Band Edge and Band Gap Formation in Quaternary Chalcopyrites
%A Anna Miglio
%A Christophe P. Heinrich
%A Geoffroy Hautier
%A Wolfgang Tremel
%J Archive of "Advanced Science".
%D 2017
%R 10.1002/advs.201700080
%X Quaternary chalcopyrites have shown to exhibit tunable band gaps with changing anion composition. Inspired by these observations, the underlying structural and electronic considerations are investigated using a combination of experimentally obtained structural data, molecular orbital considerations, and density functional theory. Within the solid solution Cu2ZnGeS4£¿ xSex, the anion bond alteration parameter changes, showing larger bond lengths for metal¨Cselenium than for metal¨Csulfur bonds. The changing bonding interaction directly influences the valence and conduction band edges, which result from antibonding Cu¨Canion and Ge¨Canion interactions, respectively. The knowledge of the underlying bonding interactions at the band edges can help design properties of these quaternary chalcopyrites for photovoltaic and thermoelectric applications
%K band engineering
%K chalcopyrites
%K local bond influence
%K photovoltaics
%K thermoelectrics
%U https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5604395/